[RMCProfile-users] -rect command and duplicate atoms

[Gavin Irvine]

Hi, I am having an issue where when I use the -rect command on a hexagonal lattice along with -supercell I end up with the incorrect number of atoms (vastly too many). This problem can normally be addressed using the -rsame command. However, there is a scenario where I have a fully occupied split site that sits within the range of the required rsame command distancing and thus causes the site to be half occupied. Anyone know a solution?

Thanks,

Gavin
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